sodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate

C6H7NaO10S — CID 23681814

IUPACsodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate
SMILESO=C(O)CC(SOC(=O)O)C(=O)O.O=C([O-])O.[Na+]
InChIInChI=1S/C5H6O7S.CH2O3.Na/c6-3(7)1-2(4(8)9)13-12-5(10)11;2-1(3)4;/h2H,1H2,(H,6,7)(H,8,9)(H,10,11);(H2,2,3,4);/q;;+1/p-1
InChIKeyYKZFEQNRTXKMEM-UHFFFAOYSA-M
MW294.17 g/mol
LogP-3.85
Rot. Bonds5

About sodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate

sodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate (PubChem CID 23681814) has the molecular formula C6H7NaO10S and a molecular weight of 294.17 g/mol. Its IUPAC name is sodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate.

Molecular Properties

Compound Namesodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate
PubChem CID23681814
Molecular FormulaC6H7NaO10S
Molecular Weight294.17 g/mol
Exact Mass293.97
IUPAC Namesodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate
SMILESO=C(O)CC(SOC(=O)O)C(=O)O.O=C([O-])O.[Na+]
InChIInChI=1S/C5H6O7S.CH2O3.Na/c6-3(7)1-2(4(8)9)13-12-5(10)11;2-1(3)4;/h2H,1H2,(H,6,7)(H,8,9)(H,10,11);(H2,2,3,4);/q;;+1/p-1
InChIKeyYKZFEQNRTXKMEM-UHFFFAOYSA-M
XLogP-3.85
TPSA181.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 5-3.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitrosulfanylbutanedioic acid
CID 175606440
2-(1-hydroxyethylsulfanyl)butanedioic acid
CID 174718817
2-(1-carboxy-2-sulfanylethyl)sulfanylbutanedioic acid
CID 90883718
disodium;4-(3-carboxy-2-hydroxypropoxy)-3-hydroxybutanoic acid;hydride
CID 173266858
2-prop-2-enoylsulfanylbutanedioic acid
CID 141440741
trisodium;hydride;propane-1,2,3-tricarboxylic acid
CID 173014092
(3R)-4-(18F)fluoro-3-hydroxybutanoic acid
CID 172854074
2-pentan-2-ylsulfanylbutanedioic acid
CID 88958866
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
sodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate
CID 134928938
sodium 2-(carbamoylamino)-4-hydroxy-4-oxobutanoate
CID 155673077
calcium;2-aminobutanedioic acid;carbonate
CID 174334285

Frequently Asked Questions

What is the IUPAC name of sodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate?
The IUPAC name of sodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate (CID 23681814) is sodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate.
What is the SMILES notation for sodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate?
The canonical SMILES for sodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate is O=C(O)CC(SOC(=O)O)C(=O)O.O=C([O-])O.[Na+].
What is the InChIKey of sodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate?
The InChIKey is YKZFEQNRTXKMEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6O7S.CH2O3.Na/c6-3(7)1-2(4(8)9)13-12-5(10)11;2-1(3)4;/h2H,1H2,(H,6,7)(H,8,9)(H,10,11);(H2,2,3,4);/q;;+1/p-1.
What are the key properties of sodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate?
sodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate has a molecular weight of 294.17 g/mol, XLogP of -3.85, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-carboxyoxysulfanylbutanedioic acid;hydrogen carbonate is sourced from PubChem (CID 23681814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).